Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges

Artificial intelligence (AI) has undergone rapid development in recent years and has been successfully applied to real-world problems such as drug design. In this chapter, we review recent applications of AI to problems in drug design including virtual screening, computer-aided synthesis planning, and de novo molecule generation, with a focus on the limitations of the application of AI therein and opportunities for improvement. Furthermore, we discuss the broader challenges imposed by AI in translating theoretical practice to real-world drug design; including quantifying prediction uncertainty and explaining model behavior.